CID 491657

Schembl13708082

Structural Information

Molecular Formula
C40H55N5O9
SMILES
CC#CCOC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C40H55N5O9/c1-5-6-21-53-39(52)45-32(27-13-9-7-10-14-27)36(49)43-30(23-26-19-20-26)35(48)42-29(22-25-17-18-25)34(47)37(50)41-24-31(46)44-33(28-15-11-8-12-16-28)38(51)54-40(2,3)4/h8,11-12,15-16,25-27,29-30,32-33H,7,9-10,13-14,17-24H2,1-4H3,(H,41,50)(H,42,48)(H,43,49)(H,44,46)(H,45,52)
InChIKey
AJETXTNJCKQFNJ-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-(but-2-ynoxycarbonylamino)-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

749.39996 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.40724 255.3
[M+Na]+ 772.38918 259.0
[M-H]- 748.39268 276.8
[M+NH4]+ 767.43378 279.0
[M+K]+ 788.36312 229.7
[M+H-H2O]+ 732.39722 230.6
[M+HCOO]- 794.39816 263.7
[M+CH3COO]- 808.41381 286.2
[M+Na-2H]- 770.37463 281.9
[M]+ 749.39941 279.0
[M]- 749.40051 279.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe